3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide

C25H25N9O — CID 53238990

IUPAC3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide
SMILESCNC(=O)c1ccc(-n2cncn2)c(-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)c1
InChIInChI=1S/C25H25N9O/c1-25(2,3)34-21-8-5-15(17-11-29-24(26)30-12-17)10-19(21)32-22(34)18-9-16(23(35)27-4)6-7-20(18)33-14-28-13-31-33/h5-14H,1-4H3,(H,27,35)(H2,26,29,30)
InChIKeyRQKUOFSOSBUTTI-UHFFFAOYSA-N
MW467.54 g/mol
LogP3.44
Rot. Bonds4

About 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide

3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 53238990) has the molecular formula C25H25N9O and a molecular weight of 467.54 g/mol. Its IUPAC name is 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound Name3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID53238990
Molecular FormulaC25H25N9O
Molecular Weight467.54 g/mol
Exact Mass467.22
IUPAC Name3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide
SMILESCNC(=O)c1ccc(-n2cncn2)c(-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)c1
InChIInChI=1S/C25H25N9O/c1-25(2,3)34-21-8-5-15(17-11-29-24(26)30-12-17)10-19(21)32-22(34)18-9-16(23(35)27-4)6-7-20(18)33-14-28-13-31-33/h5-14H,1-4H3,(H,27,35)(H2,26,29,30)
InChIKeyRQKUOFSOSBUTTI-UHFFFAOYSA-N
XLogP3.44
TPSA129.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide (CID 53238990) is 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide is CNC(=O)c1ccc(-n2cncn2)c(-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)c1.
What is the InChIKey of 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is RQKUOFSOSBUTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N9O/c1-25(2,3)34-21-8-5-15(17-11-29-24(26)30-12-17)10-19(21)32-22(34)18-9-16(23(35)27-4)6-7-20(18)33-14-28-13-31-33/h5-14H,1-4H3,(H,27,35)(H2,26,29,30).
What are the key properties of 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide?
3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 467.54 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 53238990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).